1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane

C95H94F4N30O9 — CID 163807105

About 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane (PubChem CID 163807105) has the molecular formula C95H94F4N30O9 and a molecular weight of 1875.99 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane
• PubChem CID: 163807105
• Molecular Formula: C95H94F4N30O9
• Molecular Weight: 1875.99 g/mol
• Exact Mass: 1874.78
• IUPAC Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane
• SMILES: C.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(-c5ccncc5)c5ncnc(N)c45)cc3F)on2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)on2)COC1.CN1CCC(n2cc(-c3ccc(NC(=O)Nc4cc(C5(C)CC5)no4)c(F)c3)c3c(N)ncnc32)CC1.Cc1cc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)on1
• InChI: InChI=1S/C26H29FN8O2.C25H21FN8O2.C23H22FN7O3.C20H18FN7O2.CH4/c1-26(7-8-26)20-12-21(37-33-20)32-25(36)31-19-4-3-15(11-18(19)27)17-13-35(16-5-9-34(2)10-6-16)24-22(17)23(28)29-14-30-24;1-25(6-7-25)19-11-20(36-33-19)32-24(35)31-18-3-2-14(10-17(18)26)16-12-34(15-4-8-28-9-5-15)23-21(16)22(27)29-13-30-23;1-23(9-33-10-23)17-7-18(34-30-17)29-22(32)28-16-5-2-12(6-15(16)24)14-8-31(13-3-4-13)21-19(14)20(25)26-11-27-21;1-10-6-16(30-27-10)26-20(29)25-15-5-2-11(7-14(15)21)13-8-28(12-3-4-12)19-17(13)18(22)23-9-24-19;/h3-4,11-14,16H,5-10H2,1-2H3,(H2,28,29,30)(H2,31,32,36);2-5,8-13H,6-7H2,1H3,(H2,27,29,30)(H2,31,32,35);2,5-8,11,13H,3-4,9-10H2,1H3,(H2,25,26,27)(H2,28,29,32);2,5-9,12H,3-4H2,1H3,(H2,22,23,24)(H2,25,26,29);1H4
• InChIKey: NJYPXSIHQCTNIA-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 520.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1875.99
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane?

The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane (CID 163807105) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane.

What is the SMILES notation for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane?

The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane is C.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(-c5ccncc5)c5ncnc(N)c45)cc3F)on2)CC1.CC1(c2cc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)on2)COC1.CN1CCC(n2cc(-c3ccc(NC(=O)Nc4cc(C5(C)CC5)no4)c(F)c3)c3c(N)ncnc32)CC1.Cc1cc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)on1.

What is the InChIKey of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane?

The InChIKey is NJYPXSIHQCTNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2.C25H21FN8O2.C23H22FN7O3.C20H18FN7O2.CH4/c1-26(7-8-26)20-12-21(37-33-20)32-25(36)31-19-4-3-15(11-18(19)27)17-13-35(16-5-9-34(2)10-6-16)24-22(17)23(28)29-14-30-24;1-25(6-7-25)19-11-20(36-33-19)32-24(35)31-18-3-2-14(10-17(18)26)16-12-34(15-4-8-28-9-5-15)23-21(16)22(27)29-13-30-23;1-23(9-33-10-23)17-7-18(34-30-17)29-22(32)28-16-5-2-12(6-15(16)24)14-8-31(13-3-4-13)21-19(14)20(25)26-11-27-21;1-10-6-16(30-27-10)26-20(29)25-15-5-2-11(7-14(15)21)13-8-28(12-3-4-12)19-17(13)18(22)23-9-24-19;/h3-4,11-14,16H,5-10H2,1-2H3,(H2,28,29,30)(H2,31,32,36);2-5,8-13H,6-7H2,1H3,(H2,27,29,30)(H2,31,32,35);2,5-8,11,13H,3-4,9-10H2,1H3,(H2,25,26,27)(H2,28,29,32);2,5-9,12H,3-4H2,1H3,(H2,22,23,24)(H2,25,26,29);1H4.

What are the key properties of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane?

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane has a molecular weight of 1875.99 g/mol, XLogP of 18.46, 19 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea;1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]urea;1-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;1-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea;methane is sourced from PubChem (CID 163807105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).